68813767
  -OEChem-04252411523D

 68 71  0     1  0  0  0  0  0999 V2000
    3.7958    0.5760    1.1354 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8554   -1.5571    1.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5603   -0.5893    1.5407 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363    1.3832    2.1452 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565    0.1134   -0.0817 N   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7388    0.5656    1.6847 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7837   -3.3242   -0.8956 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283    0.4084   -0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9147    1.3401   -0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0945    0.0186    1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4088    0.3358    1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2818    0.7299   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2727   -0.5923    1.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5835    1.0620   -0.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7281   -0.3386    1.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1875   -0.6010   -1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8948    1.6425    0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8215   -1.9120   -0.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1103    0.1723    1.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1982    1.2284   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4570    2.8963   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9071    0.1442    0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0898   -2.9093   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531   -2.1668   -1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    2.0682   -0.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3223    3.7361   -0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7036   -4.1138    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3259    1.3385    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2309   -1.0757    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6257    3.3221   -1.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0405   -4.2701   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0687    1.3125   -1.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9737   -1.1016   -1.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3924    0.0925   -1.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1873    0.0653   -2.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1578   -0.5100   -0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8436    1.5529   -1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8268    2.3021   -0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2390    0.9015    1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628   -0.7093    1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3588    1.2423    1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4368   -0.1485   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0662    1.4478   -0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500   -0.8089    2.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3443   -1.5583    1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528    1.9757    0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6674    1.3774   -1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8805    0.0474   -1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3666   -0.8208   -1.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5278    1.5591    1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5494    0.8905    2.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1251   -0.8072    2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5676    0.2599    0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551    3.2508    0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414   -2.7609   -0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7761   -1.4321   -1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0788    1.7464   -0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9829    4.7142   -1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1528   -4.9053    0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0794    2.2949    0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9098   -2.0135    0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2998    3.9764   -1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5655   -5.1908   -0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3878    2.2496   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2180   -2.0583   -1.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8753    0.9160   -3.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7960   -0.8430   -3.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5186    0.1013   -3.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  2  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  6 50  1  0  0  0  0
  7 24  1  0  0  0  0
  7 31  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 36  1  0  0  0  0
  9 12  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 13  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 16 18  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  2  0  0  0  0
 19 22  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 25  1  0  0  0  0
 20 53  1  0  0  0  0
 21 26  2  0  0  0  0
 21 54  1  0  0  0  0
 22 28  2  0  0  0  0
 22 29  1  0  0  0  0
 23 27  2  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 30  2  0  0  0  0
 25 57  1  0  0  0  0
 26 30  1  0  0  0  0
 26 58  1  0  0  0  0
 27 31  1  0  0  0  0
 27 59  1  0  0  0  0
 28 32  1  0  0  0  0
 28 60  1  0  0  0  0
 29 33  2  0  0  0  0
 29 61  1  0  0  0  0
 30 62  1  0  0  0  0
 31 63  1  0  0  0  0
 32 34  2  0  0  0  0
 32 64  1  0  0  0  0
 33 34  1  0  0  0  0
 33 65  1  0  0  0  0
 34 35  1  0  0  0  0
 35 66  1  0  0  0  0
 35 67  1  0  0  0  0
 35 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68813767

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
92
99
53
93
8
4
122
77
66
88
118
112
69
73
121
40
59
94
106
100
120
22
72
43
29
95
16
108
31
67
110
30
75
124
19
33
81
98
114
102
45
54
57
28
70
123
50
36
111
34
26
107
60
64
78
47
97
25
38
104
91
89
56
23
37
58
90
15
14
87
113
65
52
5
103
44
119
115
82
85
35
101
9
109
32
18
63
12
51
41
83
39
24
96
7
11
84
49
86
68
46
13
76
71
79
55
21
20
116
117
105
80
27
17
3
74
62
48
61
6
42
2
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 1.45
11 0.06
14 0.36
15 0.57
16 0.5
17 -0.01
18 -0.14
19 0.44
2 -0.57
20 -0.15
21 -0.15
22 -0.14
23 -0.15
24 0.16
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.65
30 -0.15
31 0.16
32 -0.15
33 -0.15
34 -0.14
35 0.14
4 -0.65
5 -0.85
50 0.37
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.73
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
7 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
1 7 acceptor
6 17 20 21 25 26 30 rings
6 22 28 29 32 33 34 rings
6 7 18 23 24 27 31 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
041A03C700000001

> <PUBCHEM_MMFF94_ENERGY>
71.6323

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.692

> <PUBCHEM_SHAPE_FINGERPRINT>
10162869 55 18272365378415289054
10554248 39 18411419497146321405
10835480 77 18335144215005924209
10951579 204 17096368333061071605
11181472 205 18411423873929642449
11443803 9 17274824701573641788
11475781 23 17312821580876233743
12373685 5 18341323465816965235
12522641 126 18201722821250884390
12539765 74 17241054318343659568
13008946 170 18201714102826411720
13383665 225 17823438053528592316
13533116 47 18273219672663400498
13636023 51 18410301306700435382
13782708 43 17989210305193472595
14118638 360 18131358500989664817
15183329 4 17346878966779631119
15419008 91 17676204714974316213
19315958 150 18335713749434243873
21781051 124 14620799314146338197
21781055 127 14779545643529207832
21792938 169 18340195320697365422
21792965 106 16081917132729123805
23081809 10 17703800189209678329
23522609 53 17630917974141226641
23569943 247 14114752313294487068
255183 451 18128267679916125182
4169191 19 18336836363865691585
4403749 210 17977953715623123632
44880568 143 18262514794008946701
4516262 110 18340487876341449428
45377200 153 15051447288835443781
504579 68 17846784043680955581
57359948 33 17676488337017534732
9962374 69 17988361464884675294

> <PUBCHEM_SHAPE_MULTIPOLES>
691.58
27.57
4.08
1.92
54.64
2.9
-0.08
-5.56
-13.2
-13.67
-1.42
3.48
-0.1
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
1454.588

> <PUBCHEM_SHAPE_VOLUME>
388.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$